[Wien] calculating DOS - EMAX reduced?

[Michael Frotscher]

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On Thursday 04 December 2003 13:03, Peter Blaha wrote:
> WIEN plots the DOS only for "full" bands. When you have steep bands (like
> in Cu), you do not have enough eigenvalues for some k-points within your
> defined E-range. Increase  EMAX in case.in1 from 1.5 to a larger value.
> Then rerun lapw1, lapw2 -qtl, tetra.

Ah, thank you. Increasing EMAX caused two more bands to be "completed", so 
that cutoff now occurs at 1.11 Ry, which is exactly what I wanted.

Sincerely,
- -- 
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany 
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